Table 3. Excitation Energies and Oscillator Strengths for the Five Nucleobases Determined at Different Levels of Theorya.
| B3LYP |
LC-BLYP |
EOM-CCSD |
|||||
|---|---|---|---|---|---|---|---|
| nucleobase | Eabs/eV | osc. strength | Eabs/eV | osc. strength | Eabs/eV | osc. strength | Λ diagnostic |
| guanine | 4.89 | 0.122 | 5.00 | 0.134 | 5.19 | 0.166 | 0.75 |
| adenine | 4.94 | 0.000 | 5.09 | 0.000 | 5.33 | 0.002 | 0.41 |
| cytosine | 4.59 | 0.035 | 4.83 | 0.062 | 4.92 | 0.066 | 0.63 |
| thymine | 4.66 | 0.000 | 4.91 | 0.001 | 5.15 | 0.000 | 0.41 |
| uracil | 4.57 | 0.000 | 4.92 | 0.000 | 5.12 | 0.000 | 0.40 |
| MAE | 0.41 | 0.015 | 0.19 | 0.007 | |||
a
The lambda (Λ) diagnostic values were determined at the B3LYP/cc-pVTZ level of theory.